REMARK Name = BDB052678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.433 1.751 0.826 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -0.835 0.382 1.222 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -0.516 0.110 2.379 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.452 -0.424 0.147 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.319 -1.552 -0.186 0.00 0.00 +0.079 C ATOM 6 C LIG 1 -0.426 -2.421 -1.071 0.00 0.00 +0.025 C ATOM 7 C LIG 1 0.928 -2.315 -0.391 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.622 -1.204 -0.917 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.605 -0.402 -0.045 0.00 0.00 +0.075 C ATOM 10 C LIG 1 -3.611 1.097 -0.385 0.00 0.00 +0.024 C ATOM 11 C LIG 1 0.943 -0.898 0.192 0.00 0.00 +0.162 C ATOM 12 C LIG 1 -2.248 1.785 -0.467 0.00 0.00 +0.033 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -0.008 3.631 1.609 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -0.293 2.654 0.685 0.00 0.00 -0.303 N ATOM 15 H LIG 1 0.443 2.359 0.039 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -0.766 3.933 2.530 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 1.356 4.323 1.392 0.00 0.00 +0.137 C ATOM 18 C LIG 1 2.438 3.485 2.066 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 0.584 6.619 1.188 0.00 0.00 +0.101 C ATOM 20 N LIG 1 1.359 5.679 1.989 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 0.912 5.597 2.908 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 9 22 ATOM 22 N LIG 1 -4.964 -0.923 -0.184 0.00 0.00 -0.312 N ATOM 23 H LIG 1 -5.591 -0.485 -0.847 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -5.337 -2.132 0.384 0.00 0.00 +0.218 C ATOM 25 O LIG 1 -4.558 -2.815 1.039 0.00 0.00 -0.275 OA BRANCH 24 26 ATOM 26 C LIG 1 -6.787 -2.492 0.098 0.00 0.00 +0.130 C BRANCH 26 27 ATOM 27 C LIG 1 -7.229 -3.822 0.655 0.00 0.00 -0.039 A ATOM 28 C LIG 1 -7.692 -3.920 1.975 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -8.105 -5.150 2.490 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.053 -6.293 1.695 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.581 -6.210 0.387 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.167 -4.981 -0.131 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 9 22 BRANCH 11 33 ATOM 33 C LIG 1 1.861 0.089 -0.562 0.00 0.00 +0.234 C ATOM 34 N LIG 1 3.156 -0.345 -0.724 0.00 0.00 -0.303 N ATOM 35 H LIG 1 3.460 -1.214 -0.307 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 1.482 1.200 -0.938 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 4.177 0.463 -1.371 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 5.031 -0.448 -2.247 0.00 0.00 -0.023 A ATOM 39 C LIG 1 6.275 -0.958 -1.841 0.00 0.00 +0.006 A ATOM 40 C LIG 1 7.000 -1.816 -2.672 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.492 -2.185 -3.915 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.253 -1.701 -4.330 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.527 -0.843 -3.502 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 4.954 1.322 -0.379 0.00 0.00 -0.023 A ATOM 45 C LIG 1 5.525 2.529 -0.821 0.00 0.00 +0.006 A ATOM 46 C LIG 1 6.261 3.335 0.049 0.00 0.00 +0.000 A ATOM 47 C LIG 1 6.444 2.945 1.373 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.896 1.749 1.827 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.157 0.941 0.960 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 11 33 TORSDOF 10